Information card for entry 4516519

Structure parameters

• Formula: C13 H6 Cl F4 N O
• Calculated formula: C13 H6 Cl F4 N O
• SMILES: Clc1c(c(c(c(c1F)F)/C=C/c1ccn(=O)cc1)F)F
• Title of publication: Finding the Perfect Match: Halogen vs Hydrogen Bonding
• Authors of publication: Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4756
• a: 10.0782 ± 0.0003 Å
• b: 12.6478 ± 0.0004 Å
• c: 9.6673 ± 0.0003 Å
• α: 90°
• β: 108.784 ± 0.001°
• γ: 90°
• Cell volume: 1166.63 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No